3-octyltridecyl 2-[2-(3-methoxypropoxy)ethoxy]acetate

C29H58O5 — CID 155411298

IUPAC3-octyltridecyl 2-[2-(3-methoxypropoxy)ethoxy]acetate
SMILESCCCCCCCCCCC(CCCCCCCC)CCOC(=O)COCCOCCCOC
InChIInChI=1S/C29H58O5/c1-4-6-8-10-12-13-15-17-20-28(19-16-14-11-9-7-5-2)21-24-34-29(30)27-33-26-25-32-23-18-22-31-3/h28H,4-27H2,1-3H3
InChIKeyXGLQGUHRILGMMR-UHFFFAOYSA-N
MW486.78 g/mol
LogP7.89
Rot. Bonds28

About 3-octyltridecyl 2-[2-(3-methoxypropoxy)ethoxy]acetate

3-octyltridecyl 2-[2-(3-methoxypropoxy)ethoxy]acetate (PubChem CID 155411298) has the molecular formula C29H58O5 and a molecular weight of 486.78 g/mol. Its IUPAC name is 3-octyltridecyl 2-[2-(3-methoxypropoxy)ethoxy]acetate.

Molecular Properties

Compound Name3-octyltridecyl 2-[2-(3-methoxypropoxy)ethoxy]acetate
PubChem CID155411298
Molecular FormulaC29H58O5
Molecular Weight486.78 g/mol
Exact Mass486.43
IUPAC Name3-octyltridecyl 2-[2-(3-methoxypropoxy)ethoxy]acetate
SMILESCCCCCCCCCCC(CCCCCCCC)CCOC(=O)COCCOCCCOC
InChIInChI=1S/C29H58O5/c1-4-6-8-10-12-13-15-17-20-28(19-16-14-11-9-7-5-2)21-24-34-29(30)27-33-26-25-32-23-18-22-31-3/h28H,4-27H2,1-3H3
InChIKeyXGLQGUHRILGMMR-UHFFFAOYSA-N
XLogP7.89
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.78
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-octyltridecyl 2-[2-(2-methoxypropoxy)ethoxy]acetate
CID 155411246
heptyl 2-(2-methoxyethoxy)acetate
CID 18318708
butyl 2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
CID 91703098
butyl 2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
CID 91703100
1-O-butyl 4-O-[3-(2-methoxyethyl)nonyl] butanedioate
CID 91702800
1-O-heptyl 5-O-[3-(2-methoxyethyl)nonyl] pentanedioate
CID 91708805
1-O-hexyl 7-O-[3-(2-methoxyethyl)nonyl] heptanedioate
CID 91729098
1-O-butyl 5-O-[3-(2-methoxyethyl)nonyl] pentanedioate
CID 91708796
3-pentyloctyl octadecanoate
CID 176884035
3-octyltridecyl hexanoate
CID 134363959
3-decyltridecyl octanoate
CID 177165156
2-octyldodecyl 2-methoxyacetate
CID 129279651

Frequently Asked Questions

What is the IUPAC name of 3-octyltridecyl 2-[2-(3-methoxypropoxy)ethoxy]acetate?
The IUPAC name of 3-octyltridecyl 2-[2-(3-methoxypropoxy)ethoxy]acetate (CID 155411298) is 3-octyltridecyl 2-[2-(3-methoxypropoxy)ethoxy]acetate.
What is the SMILES notation for 3-octyltridecyl 2-[2-(3-methoxypropoxy)ethoxy]acetate?
The canonical SMILES for 3-octyltridecyl 2-[2-(3-methoxypropoxy)ethoxy]acetate is CCCCCCCCCCC(CCCCCCCC)CCOC(=O)COCCOCCCOC.
What is the InChIKey of 3-octyltridecyl 2-[2-(3-methoxypropoxy)ethoxy]acetate?
The InChIKey is XGLQGUHRILGMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H58O5/c1-4-6-8-10-12-13-15-17-20-28(19-16-14-11-9-7-5-2)21-24-34-29(30)27-33-26-25-32-23-18-22-31-3/h28H,4-27H2,1-3H3.
What are the key properties of 3-octyltridecyl 2-[2-(3-methoxypropoxy)ethoxy]acetate?
3-octyltridecyl 2-[2-(3-methoxypropoxy)ethoxy]acetate has a molecular weight of 486.78 g/mol, XLogP of 7.89, 28 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octyltridecyl 2-[2-(3-methoxypropoxy)ethoxy]acetate is sourced from PubChem (CID 155411298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).